3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline

C13H10BrCl2NS — CID 43349828

IUPAC3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline
SMILESNc1cccc(Br)c1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H10BrCl2NS/c14-10-2-1-3-12(17)9(10)7-18-13-6-8(15)4-5-11(13)16/h1-6H,7,17H2
InChIKeyXDFOVFLKRXHFPZ-UHFFFAOYSA-N
MW363.11 g/mol
LogP5.63
Rot. Bonds3

About 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline

3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline (PubChem CID 43349828) has the molecular formula C13H10BrCl2NS and a molecular weight of 363.11 g/mol. Its IUPAC name is 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline
PubChem CID43349828
Molecular FormulaC13H10BrCl2NS
Molecular Weight363.11 g/mol
Exact Mass360.91
IUPAC Name3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline
SMILESNc1cccc(Br)c1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H10BrCl2NS/c14-10-2-1-3-12(17)9(10)7-18-13-6-8(15)4-5-11(13)16/h1-6H,7,17H2
InChIKeyXDFOVFLKRXHFPZ-UHFFFAOYSA-N
XLogP5.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.11
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
CID 55201347
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519161
[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118876
2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260276
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
2-[(2,5-dichlorophenyl)sulfanylmethyl]pyridin-4-amine
CID 79260247
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline (CID 43349828) is 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline is Nc1cccc(Br)c1CSc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline?
The InChIKey is XDFOVFLKRXHFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NS/c14-10-2-1-3-12(17)9(10)7-18-13-6-8(15)4-5-11(13)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline?
3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline has a molecular weight of 363.11 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 43349828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).